Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Author(s)
Jan Gerit Brandenburg, Andrea Zen, Martin Fitzner, Benjamin Ramberger, Georg Kresse, Theodoros Tsatsoulis, Andreas Grueneis, Angelos Michaelides, Dario Alfe
Abstract

Wet carbon interfaces are ubiquitous in the natural world and exhibit anomalous properties, which could be exploited by emerging technologies. However, progress is limited by lack of understanding at the molecular level. Remarkably, even for the most fundamental system (a single water molecule interacting with graphene), there is no consensus on the nature of the interaction. We tackle this by performing an extensive set of complementary state-of-the-art computer simulations on some of the world's largest supercomputers. From this effort a consensus on the water-graphene interaction strength has been obtained. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted previously. They also pave the way for more accurate and reliable studies of liquid water at carbon interfaces.

Organisation(s)
Computational Materials Physics
External organisation(s)
University College London, Thomas Young Centre (TYC), Technische Universität Wien, Max-Planck-Institut für Festkörperforschung, Università degli studi di Napoli Federico II
Journal
The Journal of Physical Chemistry Letters
Volume
10
Pages
358-368
No. of pages
21
ISSN
1948-7185
DOI
https://doi.org/10.1021/acs.jpclett.8b03679
Publication date
02-2019
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics, Chemical physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/physisorption-of-water-on-graphene-subchemical-accuracy-from-manybody-electronic-structure-methods(3d31aec2-e89f-4958-b7ba-08a62c2887e5).html